ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate

C11H18O4 — CID 11413234

IUPACethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate
SMILESC=C(C(=O)OCC)C(O)(CC)C(=O)CC
InChIInChI=1S/C11H18O4/c1-5-9(12)11(14,6-2)8(4)10(13)15-7-3/h14H,4-7H2,1-3H3
InChIKeySGPBHILETBIKRV-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.23
Rot. Bonds6

About ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate

ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate (PubChem CID 11413234) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate
PubChem CID11413234
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate
SMILESC=C(C(=O)OCC)C(O)(CC)C(=O)CC
InChIInChI=1S/C11H18O4/c1-5-9(12)11(14,6-2)8(4)10(13)15-7-3/h14H,4-7H2,1-3H3
InChIKeySGPBHILETBIKRV-UHFFFAOYSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate?
The IUPAC name of ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate (CID 11413234) is ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate.
What is the SMILES notation for ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate?
The canonical SMILES for ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate is C=C(C(=O)OCC)C(O)(CC)C(=O)CC.
What is the InChIKey of ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate?
The InChIKey is SGPBHILETBIKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-9(12)11(14,6-2)8(4)10(13)15-7-3/h14H,4-7H2,1-3H3.
What are the key properties of ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate?
ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate has a molecular weight of 214.26 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate is sourced from PubChem (CID 11413234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).